5-iodo-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 113032
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1(c(ncc(c1)I)OC)C(=O)O
• Canonical SMILES: COc1ncc(cc1C(=O)O)I
• InChI: InChI=1S/C7H6INO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: JQXYEJBNCOTMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-iodo-2-methoxypyridine-3-carboxylic acid
• Synonyms: 5-iodo-2-methoxypyridine-3-carboxylic acid

Database IDs

• PubChem SID: 162106856
• PubChem CID: 71300241

CALCULATED PROPERTIES

• Acid pKa: 4.415102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6611791
• LogD (pH = 7.4): -1.0974604
• Log P: 1.778887
• Molar Refractivity: 51.2965 cm^3
• Polarizability: 19.777237 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C

Product Information

• Purity: >97%